1530261 -OEChem-03192402163D 46 46 0 0 0 0 0 0 0999 V2000 -5.0497 0.6889 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 2.4279 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 -1.9601 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 -2.0971 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -0.1916 -0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.6690 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.7083 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.1557 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 0.2431 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 1.1219 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 -1.0917 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 0.6659 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -1.5478 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -0.9740 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -1.1506 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -0.3610 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -1.4546 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 2.1496 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 1.1948 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 3.2592 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 -2.6674 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5162 -1.1465 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 3.1126 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -1.4004 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 0.1129 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 1.2766 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 1.3013 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.3194 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -2.5902 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -2.2272 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.7078 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -2.3095 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 2.0981 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 2.0603 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 0.4172 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 1.5109 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 2.9358 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 3.3469 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 4.2636 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -3.2940 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3930 -1.9701 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -3.3118 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -1.7331 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 -0.3099 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 3.8107 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 3.2208 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 3 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 1530261 > 1 > 2 11 13 5 22 8 31 39 34 20 15 10 30 17 19 35 32 21 40 7 38 9 29 6 33 12 14 26 16 18 3 36 25 23 37 27 4 24 28 1 > 33 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 0.62 15 -0.18 16 -0.14 17 -0.29 18 -0.29 19 0.28 2 -0.36 20 0.28 21 0.28 22 -0.3 23 -0.3 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.03 7 0.44 8 0.44 9 0.08 > 10 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 6 6 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0017599500000002 > 87.4285 > 35.532 > 10670039 82 18267040491058393404 10906281 52 17988377975223977713 11089746 13 18187638072829682391 11405975 8 18334859428746727858 12107183 9 17689152310352158682 12166972 35 17894915169323367101 12236239 1 17894912918818727098 12403259 118 18342736304278064302 12403260 363 18410008836707654210 12596602 18 18040713692901189514 12633257 1 18335703785194896260 13533116 47 18113616837356688314 13583140 156 17676776348950612057 14251764 18 18187361044025266298 14251764 38 18411706452338167616 14466204 15 18264201410348215296 14739800 52 18199180884176480464 14790565 3 18054241942805987785 14849402 71 18188491393660931620 15196674 1 18410577326710068485 17349148 13 18259990396060785126 17492 89 18412833464668089278 17844677 252 18335710467551949078 21033648 29 17345170252606303658 21792934 111 18342734127130637297 21859007 373 17678723553762458813 23402539 116 18410288108139600759 23559900 14 18271808969243846662 245318 6 17390807909042002996 2838139 119 18042112177640797021 3004659 81 18411703192958747108 350125 39 18411700989545682804 351380 180 18410292501991130786 4214541 1 18411984619946876158 474 4 17823704259922425500 5104073 3 18410298046424522025 5283173 99 18334570218861094821 6371009 1 18341603777084131832 67856867 119 18409726292310480064 9709674 26 17985840237234600583 > 444.87 15.09 3.25 1.04 6.49 2.04 0.15 -2.64 2.2 -0.18 0.23 0.88 -0.04 -1.23 > 902.65 > 259.9 > 2 5 10 $$$$